GENERAL INFO

Title: 000053458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 4 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1027.88690611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2063 -0.1943 -0.1664 0.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3332 -128.1088 -132.9449 3.4676 -3.8174 2.4418

JOB |

Energies

Energy Value Units
SCF Done: -1027.88684298 Eh
Zero-point correction 0.349015 Eh
Thermal correction to Energy 0.367984 Eh
Thermal correction to Enthalpy 0.368928 Eh
Thermal correction to Gibbs Free Energy 0.298929 Eh
Sum of electronic and zero-point Energies -1027.537828 Eh
Sum of electronic and thermal Energies -1027.518859 Eh
Sum of electronic and thermal Enthalpies -1027.517915 Eh
Sum of electronic and thermal Free Energies -1027.587914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2089 0.2317 0.1032 0.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3468 -127.1355 -133.9019 -2.2310 4.6501 0.6819

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